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PUBCHEM-ZINC00165080

MMsINC code: MMs02636072

Type: Neutral
Formula: C12H12ClN3O
SMILES:   Clc1ccccc1C(=O)Nc1n(nc(c1)C)C
InChI:   InChI=1/C12H12ClN3O/c1-8-7-11(16(2)15-8)14-12(17)9-5-3-4-6-10(9)13/h3-7H,1-2H3,(H,14,17)

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Potential Energy
Epot(MMFF94)=72.1597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.701 g/mol  logS: -3.04386  SlogP: 2.99342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00964752  Sterimol/B1: 2.51042  Sterimol/B2: 2.51191  Sterimol/B3: 3.50629
  Sterimol/B4: 6.38013  Sterimol/L: 14.4565 
 
 Surface and Volume Properties
  Accessible surface: 464.686  Positive charged surface: 257.322  Negative charged surface: 207.365  Volume: 229.875
  Hydrophobic surface: 423.847  Hydrophilic surface: 40.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.